LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:97)
  using 1 OpenMP thread(s) per MPI task
# Big colloid particles and small LJ particles

units		lj
atom_style	sphere
dimension	2

lattice		sq 0.1
Lattice spacing in x,y,z = 3.1622777 3.1622777 3.1622777
region		box block 0 60 0 60 -0.5 0.5
create_box	5 box
Created orthogonal box = (0.0000000 0.0000000 -1.5811388) to (189.73666 189.73666 1.5811388)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3600 atoms
  create_atoms CPU = 0.001 seconds

#Roughly equally partition atoms between types 1-4
set		group all type/fraction 2 0.500 23984
Setting atom values ...
  1768 settings made for type/fraction
set		group all type/fraction 3 0.333 43684
Setting atom values ...
  1255 settings made for type/fraction
set		group all type/fraction 4 0.250 87811
Setting atom values ...
  927 settings made for type/fraction

# remove two spheres of small particles and add large particles in the voids
region sphere1 sphere 60.0 60.0 0.0 30.0 units box
region sphere2 sphere 130.0 130.0 0.0 30.0 units box
delete_atoms  region sphere1
Deleted 289 atoms, new total = 3311
delete_atoms  region sphere2
Deleted 287 atoms, new total = 3024
create_atoms 5 single 60.0 60.0 0.0 units box
Created 1 atoms
  create_atoms CPU = 0.000 seconds
create_atoms 5 single 130.0 130.0 0.0 units box
Created 1 atoms
  create_atoms CPU = 0.000 seconds

set		type 1 mass 400
Setting atom values ...
  753 settings made for mass
set		type 2 mass 1
Setting atom values ...
  722 settings made for mass

velocity	all create 1.44 87287 loop geom

# multi neighbor and comm for efficiency

neighbor	1 multi #multi/old
neigh_modify	delay 0 collection/type 2 1*4 5
comm_modify     mode multi reduce/multi #multi/old

# colloid potential

pair_style	colloid 20.0
pair_coeff	* * 144.0 1.0 0.0 0.0 3.0
pair_coeff	1 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	2 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	3 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	4 5 75.4  1.0 0.0 20.0 14.0
pair_coeff	5 5 39.5  1.0 20.0 20.0 30.0



fix		1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 	        mtk no pchain 0 tchain 1
fix		2 all enforce2d

#dump		1 all atom 1000 dump.colloid

#dump		2 all image 1000 image.*.jpg type type #		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	2 pad 5 adiam 1 5.0 adiam 2 1.5

#dump		3 all movie 1000 movie.mpg type type #		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	3 pad 5 adiam 1 5.0 adiam 2 1.5

thermo_style	custom step temp epair etotal press vol
thermo		1000

timestep	0.005

run		50000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 31
  ghost atom cutoff = 31
  binsize = 2, bins = 95 95 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair colloid, perpetual
      attributes: half, newton on
      pair build: half/multi/newton
      stencil: half/multi/2d
      bin: multi
Per MPI rank memory allocation (min/avg/max) = 4.385 | 4.385 | 4.385 Mbytes
Step Temp E_pair TotEng Press Volume 
       0         1.44            0    1.4395241        0.121        36000 
    1000    1.8856066  -0.15771717    1.7272663   0.13840578    42574.399 
    2000    1.8589993  -0.11434676    1.7440382  0.097157151     58590.69 
    3000    1.8984314 -0.093445816    1.8043582   0.07444246     77824.12 
    4000    1.9603204  -0.07451891    1.8851536  0.066010381    90951.299 
    5000    2.0298924 -0.073898174    1.9553234  0.075791214     90146.92 
    6000    2.0797015 -0.086800285     1.992214  0.082095164    78182.702 
    7000    2.0867886  -0.10960963    1.9764893   0.10103655    63990.386 
    8000    2.0803886  -0.12736298    1.9523381   0.12561727    52648.372 
    9000    2.0605661  -0.14572043    1.9141648   0.15154081    44589.764 
   10000    2.0636909  -0.18556771    1.8774412    0.1604707    38996.941 
   11000    2.0498344  -0.20303461    1.8461224   0.18295046    34927.993 
   12000    2.0466611   -0.2217963    1.8241884   0.23031182    31760.363 
   13000    2.0441824  -0.24716826    1.7963386   0.22167931    29178.226 
   14000     2.047513  -0.26988172    1.7769547   0.24070752    26991.372 
   15000    2.0154283  -0.26144354    1.7533187   0.27587713    25247.715 
   16000    2.0160849  -0.28106984    1.7343488   0.32297139    23703.607 
   17000    2.0184729  -0.31071368    1.7070922   0.29815613      22300.6 
   18000    2.0237288  -0.33944941    1.6836106    0.3262795    21098.856 
   19000    2.0329827  -0.35438937    1.6779215   0.33691952    19989.867 
   20000     2.021113  -0.37316841    1.6472766   0.39687648    18978.666 
   21000    2.0352439  -0.40857976    1.6259915   0.38632613    18146.277 
   22000    2.0158566  -0.41271329    1.6024771   0.41480502    17409.593 
   23000    2.0170409  -0.42611776    1.5902566   0.40446612    16748.968 
   24000    2.0108878  -0.43899286    1.5712304   0.42075035    16086.941 
   25000    2.0218394  -0.47012156    1.5510497   0.46655183    15460.154 
   26000    2.0100713  -0.47985916    1.5295479   0.45575323    15013.774 
   27000    2.0251738   -0.5016665    1.5228381   0.50151992    14591.521 
   28000    2.0062966  -0.50284394    1.5027897    0.5462034    14135.093 
   29000    2.0146666  -0.53126035    1.4827405   0.60379062    13725.945 
   30000    2.0036455  -0.53246643    1.4705169   0.56784088    13417.305 
   31000    2.0127662  -0.54487777    1.4672233    0.6427741    13139.392 
   32000    2.0221816   -0.5625554    1.4589579   0.60695012    12779.609 
   33000     2.024983  -0.59515221    1.4291616   0.60005385    12584.572 
   34000    2.0184045  -0.59033569    1.4274018   0.62519753     12355.49 
   35000    2.0155635  -0.61190466    1.4029927   0.71044196    12106.819 
   36000    2.0252503  -0.61581601     1.408765   0.68805882    11728.608 
   37000    2.0112487  -0.64540754    1.3651765   0.66981639    11475.772 
   38000    2.0147475  -0.64161981    1.3724619   0.71130901    11285.511 
   39000    2.0213092  -0.67174661    1.3488946    0.6969697    11044.647 
   40000    2.0178739  -0.67924699    1.3379601   0.77309897    10824.198 
   41000    1.9952353  -0.67490899    1.3196669   0.76592358    10646.649 
   42000     2.002415  -0.70533555    1.2964178   0.81084741    10519.804 
   43000    2.0211625  -0.71370366    1.3067909   0.77355048    10434.893 
   44000    2.0252106  -0.72635544    1.2981859   0.83770143    10132.262 
   45000    2.0126446  -0.75197714    1.2600024   0.88927993    9946.7842 
   46000    2.0431159  -0.78445975     1.257981   0.84492327    9869.8151 
   47000    2.0199724  -0.76967899    1.2496259   0.90977181    9653.4334 
   48000    2.0109636  -0.78968551    1.2206135   0.89458323    9496.7246 
   49000    2.0131059  -0.79687252    1.2155681   0.91239613    9418.3093 
   50000    2.0073361  -0.79981468     1.206858   0.98524334    9289.4715 
Loop time of 19.7532 on 1 procs for 50000 steps with 3026 atoms

Performance: 1093493.133 tau/day, 2531.234 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.789     | 10.789     | 10.789     |   0.0 | 54.62
Neigh   | 2.6848     | 2.6848     | 2.6848     |   0.0 | 13.59
Comm    | 0.53244    | 0.53244    | 0.53244    |   0.0 |  2.70
Output  | 0.0010482  | 0.0010482  | 0.0010482  |   0.0 |  0.01
Modify  | 4.9599     | 4.9599     | 4.9599     |   0.0 | 25.11
Other   |            | 0.7856     |            |       |  3.98

Nlocal:        3026.00 ave        3026 max        3026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        584.000 ave         584 max         584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        25892.0 ave       25892 max       25892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 25892
Ave neighs/atom = 8.5565102
Neighbor list builds = 4330
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:19
